Crystallography Open Database

Information card for entry 7109302

Preview

Coordinates	7109302.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C103 H64 Cl8 O21 Si
Calculated formula	C103 H64 Cl8 O21 Si
SMILES	C123C45c6c7c8c1c1c9c2c2c%10c4c4c6c6c%11c7c7c8c8c1C1%12C%13%14c9c9c2C2%15c%10c%10c4c4c6c6c%11c%11c7c7c8c1c1c8c%13c9c9C2(c2c%10c4c4c6c6c%11c7c1c1c8c9c2c4c61)[C@@]%15(C(=O)OCC)C(=O)OC[C@H]1[C@H](CO[Si](C(C)(C)C)(OC[C@H]2[C@H](COC(=O)[C@@]35C(=O)OCC)OC(C)(C)O2)OC[C@H]2[C@H](COC(=O)[C@]%12%14C(=O)OCC)OC(C)(C)O2)OC(C)(C)O1.C(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Synthesis of optically pure [60]fullerene e,e,e-tris adducts
Authors of publication	Sebastiano Guerra; Franck Schillinger; David Sigwalt; Michel Holler; Jean-Francois Nierengarten
Journal of publication	Chem.Commun.
Year of publication	2013
Journal volume	49
Pages of publication	4752
a	14.8066 ± 0.0006 Å
b	21.8162 ± 0.0009 Å
c	26.1967 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	8462.2 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1237
Residual factor for significantly intense reflections	0.12
Weighted residual factors for significantly intense reflections	0.3274
Weighted residual factors for all reflections included in the refinement	0.332
Goodness-of-fit parameter for all reflections included in the refinement	1.546
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180197 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/93.	7109302.cif
106525	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to those Chem. Comm. structure descriptions that did not have it before and that could be matched unambiguously. Unambiguously means: a) journal name is "like 'Chem%Com%'" in SQl parlour b) first author's last name is the same in COD and in PubMed b) publication year and first page are the same in COD and in PubMed database. The commands to change these files where: awk '{print $1, $2}' outputs/join-dois.tab \ \| xargs -i sh -c ' CODID=$(echo {} \| awk "{print \$1}"); DOI=$(echo {} \| awk "{print \$2}"); CODFILE=$(echo $CODID \| codid2file); if ! grep -q _journal_paper_doi $CODFILE; then ( set -x; echo _journal_paper_doi $DOI >> $CODFILE ); else echo $CODID already has DOI; fi' Some files that did not had new-line at the end had to be fixed afterwards (in the ~/struct/cod/cif/7 directory, a COD working copy): svn st \ \| awk '{print $2}' \ \| xargs cifparse -q 2> /dev/null \ \| awk -F"'" '{print $2}' \ \| xargs perl -i -pe 's/_journal_paper_doi/\n_journal_paper_doi/' The working copy containing 'outputs/join-dois.tab' was: Path: /home/saulius/struct/xyz-extraction/dois/chem-comm-refetched-from-pubmed URL: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction/dois/chem-comm-refetched-from-pubmed Repository Root: svn+ssh://pitonas.ibt.lt/home/xray/svn-repositories/xyz-extraction Repository UUID: 9acf3947-1f02-0410-ae2a-984b57ad209b Revision: 2871 Node Kind: directory Schedule: normal Last Changed Author: saulius Last Changed Rev: 2871 Last Changed Date: 2014-03-15 11:18:46 +0200 (Sat, 15 Mar 2014) Three conflicts in files 10/81/7108128.cif, 10/81/7108130.cif and 10/99/7109903.cif were resolved manually.	7109302.cif
85308	2013-05-06	cif/ Adding structures of 7109302 via cif-deposit CGI script.	7109302.cif